导航

HEAS Data Platform · 材料科学计算数据库

La2PrNd5Sm

Alexandria ALEX

Alex-ID: agm005147240 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
La2PrNd5Sm
Alex-ID
agm005147240
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
642.67
ų
晶胞参数 a
8.8757
Å
晶胞参数 b
8.8757
Å
晶胞参数 c
10.2928
Å
α 角
115.54
°
β 角
115.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2PrNd5Sm
La
4.00 · 22.2%
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2429
eV/atom
形成能
0.2379
eV/atom
校正后总能量
-82.1668
eV
原始总能量
-82.1668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
29.8045
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

PrNd2 La3PrNd4 PrSm4 Nd

计算时间

2023-01-08 00:22:13.936832

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005147240).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005147240
data_agm005147240
_cell_length_a     8.87567
_cell_length_b     8.87567
_cell_length_c     10.29285
_cell_angle_alpha  115.54102
_cell_angle_beta   115.54102
_cell_angle_gamma  90.00000
_cell_volume       642.67160
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.11883 0.38117 0.00000 1.00000
  La2 La 0.61883 0.11883 1.00000 1.00000
  La3 La 0.38117 0.88117 0.00000 1.00000
  La4 La 0.88117 0.61883 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.92705 0.42705 0.28251 1.00000
  Nd2 Nd 0.64454 0.14454 0.71749 1.00000
  Nd3 Nd 0.07295 0.57295 0.71749 1.00000
  Nd4 Nd 0.14454 0.07295 0.71749 1.00000
  Nd5 Nd 0.57295 0.64454 0.71749 1.00000
  Nd6 Nd 0.85546 0.92705 0.28251 1.00000
  Nd7 Nd 0.42705 0.35546 0.28251 1.00000
  Nd8 Nd 0.35546 0.85546 0.28251 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
获取直接链接